N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 679298
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nnc(o1)CCC(=O)NCCCn1c(ncc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCCCn1ccnc1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-4-5-14(25-12)17-21-20-16(24-17)7-6-15(23)19-8-3-10-22-11-9-18-13(22)2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,19,23)
• InChIKey: OIUGPCPUXPOQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.136802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15580256
• LogD (pH = 7.4): 0.61210316
• Log P: 0.85707694
• 摩尔折射率: 107.3309 cm^3
• 极化性: 36.627323 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -5.7
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8